Molecule

ID:4820

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀N₈
Molecular Mass
360.4157
Exact Mass
360.18109268
Charge
0
InChI
InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)
InChIKey
MFMSRHREFZCFSN-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)Nc1nc(NC)cc(n1)Nc1n[nH]c(c1)C1CC1
Isomeric Smiles
c1(cc(nc(n1)Nc1ccc(cc1)CC#N)NC)Nc1cc(C2CC2)[nH]n1
Calculated Properties
JChem
Acid pKa
12.290851
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
3.4489388
LogD (pH = 7.4)
3.4872203
Log P
3.4877355
Molar Refractivity
107.0924
Polarizability
38.020073
Polar Surface Area
114.34
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.03
LOG S
-3.8
Solubility (Water)
5.65e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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